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X-RAY DIFFRACTION
Materials and Methods page
3TZK
  •   Crystallization Hide
    Crystallization Experiments
    Method vapor diffusion
    pH 9
    Details 0.1M Tris, 2.4M Ammonium Sulfate, pH 9.0, vapor diffusion
     
  •   Crystal Data Hide
    Unit Cell
    Length    (Å) Angle    (°)
    a = 63.29 α = 90
    b = 63.29 β = 90
    c = 190.43 γ = 120
     
    Space Group
    Space Group Name:    P 62
     
     
  •   Diffraction Hide
    Diffraction Experiment
    Diffrn ID 1
    Data Collection Temperature 100
     
    Diffraction Detector
    Detector CCD
    Type ADSC QUANTUM 210r
    Details MIRRORS
    Collection Date 2010-07-06
     
    Diffraction Radiation
    Monochromator SI 111 CHANNEL
    Diffraction Protocol SINGLE WAVELENGTH
     
    Diffraction Source
    Source SYNCHROTRON
    Type APS BEAMLINE 19-BM
    Wavelength List 0.9792
    Site APS
    Beamline 19-BM
     
     
  •   Refinement Data Hide
    Reflection Details
    Resolution(High) 1.8
    Resolution(Low) 50
    Number Reflections(Observed) 39838
    Percent Possible(Observed) 99.9
    R Merge I(Observed) 0.051
    Redundancy 9.2
     
    High Resolution Shell Details
    Resolution(High) 1.8
    Resolution(Low) 1.83
    Percent Possible(All) 100.0
    R Merge I(Observed) 0.519
    Redundancy 6.7
    Number Unique Reflections(All) 1945
     
     
  •   Refinement Hide
    Refinement Statistics
    Structure Solution Method MOLECULAR REPLACEMENT
    reflnsShellList 1.8
    Resolution(Low) 27.0
    Cut-off Sigma(F) 0.0
    Number of Reflections(Observed) 39785
    Number of Reflections(R-Free) 1997
    Percent Reflections(Observed) 99.88
    R-Factor(Observed) 0.1671
    R-Work 0.1648
    R-Free 0.2107
    R-Free Selection Details RANDOM
     
    Temperature Factor Modeling
    Mean Isotropic B Value 30.8079
    Anisotropic B[1][1] -0.1
    Anisotropic B[1][2] -0.05
    Anisotropic B[1][3] 0.0
    Anisotropic B[2][2] -0.1
    Anisotropic B[2][3] 0.0
    Anisotropic B[3][3] 0.14
     
    Resolution Shells
    Refinement method X-RAY DIFFRACTION
    Shell Resolution(High) 1.8
    Shell Resolution(Low) 1.847
    Number of Reflections(R-Free) 130
    Number of Reflections(R-Work) 2746
    R-Factor(R-Work) 0.219
    R-Factor(R-Free) 0.256
    Percent Reflections(Observed) 99.76
     
    RMS Deviations
    Parameter Type Deviation from Ideal
    r_gen_planes_other 0.001
    r_gen_planes_refined 0.006
    r_chiral_restr 0.082
    r_dihedral_angle_4_deg 11.302
    r_dihedral_angle_3_deg 13.431
    r_dihedral_angle_2_deg 36.167
    r_dihedral_angle_1_deg 5.474
    r_angle_other_deg 0.898
    r_angle_refined_deg 1.405
    r_bond_other_d 0.001
    r_bond_refined_d 0.011
     
    Number of Non-Hydrogen Atoms Used in Refinement
    Protein Atoms 3603
    Nucleic Acid Atoms 0
    Heterogen Atoms 47
    Solvent Atoms 319
     
     
  •   Software and Computing Hide
    Computing
    Data Reduction (intensity integration) HKL
    Data Reduction (data scaling) HKL
    Structure Solution MOLREP
    Structure Refinement REFMAC 5.6.0117
     
    Software
    data extraction pdb_extract version: 3.10
    refinement REFMAC5
    density modification DM
    molecular replacement MOLREP
    data reduction HKL